Crystallography Open Database

Information card for entry 4500045

Preview

Coordinates	4500045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 B N O4
Calculated formula	C40 H52 B N O4
SMILES	[B]12(Oc3c(cccc3)c3c(O1)cccc3)Oc1c(cccc1)c1c(O2)cccc1.C([N+](CCCC)(CCCC)CCCC)CCC
Title of publication	Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl
Authors of publication	Emilie Voisin; Thierry Maris; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2008
Journal volume	8
Pages of publication	308 - 318
a	11.1413 ± 0.0003 Å
b	16.3143 ± 0.0004 Å
c	19.2076 ± 0.0004 Å
α	90°
β	90.428 ± 0.001°
γ	90°
Cell volume	3491.12 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0601
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179531 (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 4/50/00.	4500045.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500045.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500045.cif
26780	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500042, 4500043, 4500044, 4500045, 4500046, 4500047, 4500048, 4500049, 4500050, 4500051 via cif-deposit CGI script.	4500045.cif