Crystallography Open Database

Information card for entry 7043011

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Structure parameters

Formula	C22 H23 B Br2 Cl6 N P
Calculated formula	C22 H23 B Br2 Cl6 N P
SMILES	[BH]1(Br)[N](c2c([P+]1(c1ccccc1)c1ccccc1)cccc2)(C)C.[Br-].ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
Authors of publication	Hill, Anthony; Ward, Jas S.
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.6204 ± 0.0002 Å
b	14.088 ± 0.0003 Å
c	14.7554 ± 0.0003 Å
α	90°
β	109.011 ± 0.0015°
γ	90°
Cell volume	2873.42 ± 0.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for all reflections	0.102
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.9651
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043011.cif
196778	2017-05-19	cif/ Adding structures of 7043009, 7043010, 7043011, 7043012, 7043013, 7043014, 7043015, 7043016, 7043017, 7043018, 7043019, 7043020, 7043021, 7043022, 7043023, 7043024, 7043025, 7043026, 7043027 via cif-deposit CGI script.	7043011.cif