Crystallography Open Database

Information card for entry 4336424

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Structure parameters

Formula	C40 H38 B P
Calculated formula	C40 H38 B P
SMILES	[P]1(c2cccc3cccc(c23)[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
Title of publication	Peri-Substituted (Ace)Naphthylphosphinoboranes. (Frustrated) Lewis Pairs
Authors of publication	Jens Beckmann; Emanuel Hupf; Enno Lork; Stefan Mebs
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11881 - 11888
a	10.073 ± 0.004 Å
b	27.77 ± 0.006 Å
c	11.379 ± 0.002 Å
α	90°
β	95.11 ± 0.02°
γ	90°
Cell volume	3170.4 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.077
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336424.cif
179467	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336424.cif
102416	2014-02-20	cif/ Adding structures of 4336424 via cif-deposit CGI script.	4336424.cif