Crystallography Open Database

Information card for entry 7118628

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Structure parameters

Formula	C26 H25 B2 N2 P
Calculated formula	C26 H25 B2 N2 P
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N]([BH2]C#N)#C[BH3]
Title of publication	Exploiting hydrophobic borohydride-rich ionic liquids as faster-igniting rocket fuels.
Authors of publication	Liu, Tianlin; Qi, Xiujuan; Huang, Shi; Jiang, Linhai; Li, Jianling; Tang, Chenglong; Zhang, Qinghua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2031 - 2034
a	9.818 ± 0.0006 Å
b	18.2883 ± 0.0013 Å
c	13.7042 ± 0.0007 Å
α	90°
β	97.628 ± 0.005°
γ	90°
Cell volume	2438.9 ± 0.3 Å³
Cell temperature	285.07 ± 0.1 K
Ambient diffraction temperature	285.07 ± 0.1 K
Number of distinct elements	5
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	0.1777
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation probe	x-ray
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118628.cif
175126	2016-01-27	cif/ Adding structures of 7118628 via cif-deposit CGI script.	7118628.cif