Crystallography Open Database

Information card for entry 7120727

7120726 << 7120727 >> 7120728

Preview

Coordinates	7120727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 B2 Cl Cu O P2
Calculated formula	C38 H43 B2 Cl Cu O P2
SMILES	[B@@]1([B@]([Cu]1Cl)([P](C)(C)C)c1c2c(cc3c1cccc3)cccc2)([P](C)(C)C)c1c2ccccc2cc2c1cccc2.O1CCCC1
Title of publication	CuOTf-mediated intramolecular diborene hydroarylation
Authors of publication	Wang, Sunewang Rixin; Arrowsmith, Merle; Braunschweig, Holger; Dewhurst, Rian David; Paprocki, Valerie; Winner, Lena
Journal of publication	Chem. Commun.
Year of publication	2017
a	10.7014 ± 0.0004 Å
b	17.5374 ± 0.0007 Å
c	18.6212 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3494.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
201538 (current)	2017-09-30	cif/ Adding structures of 7120727, 7120728 via cif-deposit CGI script.	7120727.cif