Crystallography Open Database

Information card for entry 8105093

Preview

Coordinates	8105093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Cu N12 O2
Calculated formula	C26 H16 Cu N12 O2
SMILES	c1ccc2c3c4c(cc2)ccc[n]4[Cu]24([n]13)([n]1cccc3c1c1c(cc3)ccc[n]21)On1c(c2n(nnn2)O4)nnn1
Title of publication	Crystal structure of (5,5′-bitetrazole-1,1′-diolate)-bis(1,10-phenanthroline)-copper(II), C26H16CuN12O2
Authors of publication	Jiaping, Zhu; Gang, Wang; Dang, Wu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	311 - 312
a	18.8 ± 0.004 Å
b	21.224 ± 0.004 Å
c	14.436 ± 0.003 Å
α	90°
β	112.094 ± 0.006°
γ	90°
Cell volume	5337.1 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.089
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
274783 (current)	2022-05-02	cif/ Adding structures of 8105093 via cif-deposit CGI script.	8105093.cif