Crystallography Open Database

Information card for entry 7028200

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Structure parameters

Formula	C25 H33 P
Calculated formula	C25 H33 P
SMILES	P(C#CC(=C)C)(C#CC(=C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Borata-alkene derivatives conveniently made by frustrated Lewis pair chemistry.
Authors of publication	Möbus, Juri; Kehr, Gerald; Daniliuc, Constantin G.; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	632 - 638
a	16.9566 ± 0.0001 Å
b	9.4777 ± 0.0001 Å
c	15.6185 ± 0.0001 Å
α	90°
β	108.341 ± 0.001°
γ	90°
Cell volume	2382.53 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7028200.cif
179988	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/82.	7028200.cif
105247	2014-03-12	cif/ Adding structures of 7028200, 7028201, 7028202, 7028203, 7028204 via cif-deposit CGI script.	7028200.cif