Crystallography Open Database

Information card for entry 2102624

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Coordinates	2102624.cif
Original IUCr paper	HTML

Structure parameters

Formula	C7 H5 N3 O6
Calculated formula	C7 H5 N3 O6
Title of publication	X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano
Authors of publication	Demartin, Francesco; Filippini, Giuseppe; Gavezzotti, Angelo; Rizzato, Silvia
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	609 - 620
a	13.644 ± 0.001 Å
b	9.55 ± 0.001 Å
c	8.754 ± 0.001 Å
α	90°
β	121.31 ± 0.02°
γ	90°
Cell volume	974.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.048
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for all reflections	0.1465
Weighted residual factors for significantly intense reflections	0.1232
Goodness-of-fit parameter for all reflections	0.811
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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