Crystallography Open Database

Information card for entry 4333811

Preview

Coordinates	4333811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H67 B O6
Calculated formula	C65 H67 B O6
SMILES	OC(=O)c1ccc(c2c(c(c(c(c2C)C)B(c2c(c(c(c(c2C)C)c2ccc(cc2)C(=O)O)C)C)c2c(c(c(c(c2C)C)c2ccc(cc2)C(=O)O)C)C)C)C)cc1.Cc1ccccc1.c1(ccccc1)C
Title of publication	Luminescent Triarylboron-Functionalized Zinc Carboxylate Metal-Organic Framework
Authors of publication	Barry A. Blight; Rémy Guillet-Nicolas; Freddy Kleitz; Rui-Yao Wang; Suning Wang
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1673 - 1675
a	19.2797 ± 0.0012 Å
b	14.2385 ± 0.0008 Å
c	43.804 ± 0.002 Å
α	90°
β	113.085 ± 0.005°
γ	90°
Cell volume	11061.9 ± 1.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.4033
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.3466
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333811.cif
99619	2014-02-03	cif/ Adding structures of 4333811 via cif-deposit CGI script.	4333811.cif