Crystallography Open Database

Information card for entry 7120728

7120727 << 7120728 >> 7120729

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Structure parameters

Formula	C47 H47 B2 F3 O3 P2 S
Calculated formula	C47 H47 B2 F3 O3 P2 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[B]1([P](C)(C)C)(B(c2c3ccccc3cc3c2cccc3)c2c3c1c1c(cc3ccc2)cccc1)[P](C)(C)C.c1ccccc1.c1ccccc1
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	11.0551 ± 0.0004 Å
b	13.8648 ± 0.0006 Å
c	28.6834 ± 0.0011 Å
α	90°
β	99.658 ± 0.001°
γ	90°
Cell volume	4334.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0651
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.658
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120728.cif
201538	2017-09-30	cif/ Adding structures of 7120727, 7120728 via cif-deposit CGI script.	7120728.cif