Crystallography Open Database

Information card for entry 2008207

2008206 << 2008207 >> 2008208

Preview

Coordinates	2008207.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	{3-[(1-protonated-4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium}{3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5- (2-hydroxyethyl)-4-methylthiazolium} heptaiododimercurate dimethanol-monohydrate
Formula	C26 H45 Hg2 I7 N8 O5 S2
Calculated formula	C26 H40 Hg2 I7 N8 O5 S2
SMILES	CO.c1[n+](c(c(s1)CCO)C)Cc1c(nc([nH+]c1)C)N.[Hg]([I][Hg](I)(I)I)(I)(I)I.O.CO.c1[n+](c(c(s1)CCO)C)Cc1c(nc(nc1)C)N
Title of publication	Interactions of thiamine with anions: (Hthiamine)(thiamine) heptaiododimercurate dihydrate and its dimethanol monohydrate
Authors of publication	Hu, Ning-Hai; Liu, Yong-Sheng; Aoki, Katsuyuki
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	3
Pages of publication	304 - 308
a	11.797 ± 0.001 Å
b	19.238 ± 0.002 Å
c	22.012 ± 0.004 Å
α	90°
β	98.57 ± 0.01°
γ	90°
Cell volume	4939.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.161
Weighted residual factors for significantly intense reflections	0.131
Goodness-of-fit parameter for all reflections	0.998
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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