Crystallography Open Database

Information card for entry 7043012

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Structure parameters

Formula	C26 H51 B2 Br3 P2
Calculated formula	C26 H51 B2 Br3 P2
SMILES	[BH2]1[P](CC[P+]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.[BH](Br)(Br)Br
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	11.1381 ± 0.0001 Å
b	12.5367 ± 0.0002 Å
c	22.3536 ± 0.0003 Å
α	90°
β	97.2547 ± 0.0008°
γ	90°
Cell volume	3096.36 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1251
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	0.9925
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.	7043012.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.	7043012.cif