Crystallography Open Database

Information card for entry 4308476

Preview

Coordinates	4308476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H22 B N O
Calculated formula	C31 H22 B N O
SMILES	O1[B]([n]2cccc3c(ccc1c23)c1cccc2ccccc12)(c1ccccc1)c1ccccc1
Title of publication	Organoboron Compounds with an 8-Hydroxyquinolato Chelate and Its Derivatives: Substituent Effects on Structures and Luminescence
Authors of publication	Yi Cui; Qin-De Liu; Dong-Ren Bai; Wen-Li Jia; Ye Tao; Suning Wang
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	601 - 609
a	16.85 ± 0.005 Å
b	7.776 ± 0.002 Å
c	18.372 ± 0.006 Å
α	90°
β	107.837 ± 0.005°
γ	90°
Cell volume	2291.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.3101
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	0.707
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
179122 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84.	4308476.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308476.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308476.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308476.cif