Crystallography Open Database

Information card for entry 4109551

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Coordinates	4109551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 B2 N2 O1.5 Pt
Calculated formula	C58 H60 B2 N2 Pt
SMILES	B(c1ccc2c3ccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)c[n]3[Pt]([n]2c1)(c1ccccc1)c1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Enhancing Electron Accepting Ability of Triarylboron via π-Conjugation with 2,2'-Bipy and Metal Chelation: 5,5'-Bis(BMes2)-2,2'-bipy and Its Metal Complexes
Authors of publication	Yi Sun; Nicole Ross; Shu-Bin Zhao; Krista Huszarik; Wen-Li Jia; Rui-Yao Wang; Donal Macartney; Suning Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7510 - 7511
a	24.9145 ± 0.0014 Å
b	13.3642 ± 0.0008 Å
c	18.6362 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6205.2 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109551.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109551.cif
58328	2012-05-28	cif/ Adding structures of 4109551 via cif-deposit CGI script.	4109551.cif