Crystallography Open Database

Information card for entry 4506375

Preview

Coordinates	4506375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cu3 O15
Calculated formula	C21 H9 Cu3 O15
Title of publication	Impact of Alkyl-Functionalized BTC on Properties of Copper-Based Metal‒Organic Frameworks
Authors of publication	Cai, Yang; Zhang, Yadong; Huang, Yougui; Marder, Seth R.; Walton, Krista S.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3709
a	22.5959 ± 0.001 Å
b	19.8166 ± 0.0005 Å
c	19.817 Å
α	90°
β	90°
γ	90°
Cell volume	8873.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	71
Hermann-Mauguin space group symbol	I m m m
Hall space group symbol	-I 2 2
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.137
Weighted residual factors for significantly intense reflections	0.3853
Weighted residual factors for all reflections included in the refinement	0.3971
Goodness-of-fit parameter for all reflections included in the refinement	1.603
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179599 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63.	4506375.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506375.cif
62253	2012-07-07	cif/ Adding structures of 4506375 via cif-deposit CGI script.	4506375.cif