Crystallography Open Database

Information card for entry 4082380

Preview

Coordinates	4082380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H46 B P
Calculated formula	C52 H46 B P
SMILES	P(c1ccc(cc1)c1cccc2cccc(c3ccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)cc3)c12)(c1ccccc1)c1ccccc1
Title of publication	A Dual-Emissive Phosphine‒Borane Lewis Pair with a U-Shaped Linker: Impact of Methylation and Complexation on Fluoride Binding Affinity
Authors of publication	Li, Yufei; Kang, Youngjin; Lu, Jia-Sheng; Wyman, Ian; Ko, Soo-Byung; Wang, Suning
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	964
a	27.139 ± 0.004 Å
b	11.189 ± 0.0019 Å
c	13.706 ± 0.002 Å
α	90°
β	104.292 ± 0.003°
γ	90°
Cell volume	4033.1 ± 1.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.1026
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082380.cif
104391	2014-03-11	cif/ Adding structures of 4082380, 4082381, 4082382 via cif-deposit CGI script.	4082380.cif