Crystallography Open Database

Information card for entry 4111696

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Coordinates	4111696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Co N5 O6
Calculated formula	C15 H12 Co N5 O6
Title of publication	In Situ Single-Crystal X-ray Diffraction Studies of Desorption and Sorption in a Flexible Nanoporous Molecular Framework Material
Authors of publication	Gregory J. Halder; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7891 - 7900
a	11.905 ± 0.002 Å
b	19.325 ± 0.003 Å
c	17.425 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4008.9 ± 1.1 Å³
Cell temperature	375 ± 2 K
Ambient diffraction temperature	375 ± 2 K
Number of distinct elements	5
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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