Crystallography Open Database

Information card for entry 1545544

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Structure parameters

Formula	C12 H10 N6 O7 Pb
Calculated formula	C12 H10 N6 O7 Pb
Title of publication	FDHALO17: Prospects for 207Pb Solid-State NMR Studies of Lead Tetrel Bonds
Authors of publication	Southern, Scott Alexander; Errulat, Dylan; Frost, Jamie; Gabidullin, Bulat; Bryce, David L.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	7.9846 ± 0.0002 Å
b	17.4996 ± 0.0004 Å
c	11.4514 ± 0.0003 Å
α	90°
β	93.064 ± 0.001°
γ	90°
Cell volume	1597.79 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545544.cif
194150	2017-03-10	cif/ Adding structures of 1545544, 1545545, 1545546 via cif-deposit CGI script.	1545544.cif