Crystallography Open Database

Information card for entry 2002936

2002935 << 2002936 >> 2002937

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Coordinates	2002936.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,6-dichlorobenzfurazan-1-oxide
Formula	C6 H2 Cl2 N2 O2
Calculated formula	C6 H2 Cl2 N2 O2
Title of publication	Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Authors of publication	Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	530 - 542
a	7.2233 ± 0.0001 Å
b	9.0549 ± 0.0003 Å
c	11.57 ± 0.0004 Å
α	90°
β	95.315 ± 0.002°
γ	90°
Cell volume	753.5 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.03
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections	0.073
Weighted residual factors for significantly intense reflections	0.071
Goodness-of-fit parameter for all reflections	1.116
Goodness-of-fit parameter for significantly intense reflections	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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