Crystallography Open Database

Information card for entry 4513145

Preview

Coordinates	4513145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 B8 Cu6 I3 N48
Calculated formula	C72 H72 B8 Cu6 I3 N48
Title of publication	Self-Assembly of Metal Boron Imidazolate Cages
Authors of publication	Zhang, De-Xiang; Zhang, Hai-Xia; Li, Hong-Yan; Wen, Tian; Zhang, Jian
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2433
a	20.1157 ± 0.0005 Å
b	20.1157 ± 0.0005 Å
c	59.6452 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	20901.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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