Crystallography Open Database

Information card for entry 7124835

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Coordinates	7124835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Cd2 N13 O12
Calculated formula	C15 H9 Cd2 N13 O12
Title of publication	From discrete molecule, to polymer, to MOF: mapping the coordination chemistry of Cd(II) using (113)Cd solid-state NMR.
Authors of publication	Frost, Jamie M.; Kobera, Libor; Pialat, Amélie; Zhang, Yixin; Southern, Scott A.; Gabidullin, Bulat; Bryce, David L.; Murugesu, Muralee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	70
Pages of publication	10680 - 10683
a	9.1873 ± 0.0008 Å
b	12.5692 ± 0.0011 Å
c	20.0824 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2319.1 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234267 (current)	2019-11-23	cif/ Adding structures of 7124835, 7124836 via cif-deposit CGI script.	7124835.cif