Crystallography Open Database

Information card for entry 2100620

Preview

Coordinates	2100620.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H31 N5 O15 P2
Calculated formula	C6 H31 N5 O15 P2
SMILES	P(=O)(O)(OC[C@@H](C(=O)[O-])[NH3+])[O-].P(=O)([O-])(OC[C@@H](C(=O)[O-])[NH3+])[O-].[NH4+].[NH4+].[NH4+].O.O.O
Title of publication	Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate
Authors of publication	Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz
Journal of publication	Acta Crystallographica, Section B
Year of publication	2006
Journal volume	62
Journal issue	2
Pages of publication	919 - 925
a	7.851 ± 0.003 Å
b	21.976 ± 0.005 Å
c	11.332 ± 0.004 Å
α	90°
β	90 ± 0.03°
γ	90°
Cell volume	1955.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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