Crystallography Open Database

Information card for entry 7225883

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Structure parameters

Formula	C32 H27 Br Cl3 O P
Calculated formula	C32 H27 Br Cl3 O P
SMILES	[Br-].ClC(Cl)Cl.[P+](Cc1c(c2c(O)cccc2)cccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Design of bifunctional quaternary phosphonium salt catalysts for CO2fixation reaction with epoxides under mild conditions
Authors of publication	Liu, Shiyao; Suematsu, Naoki; Maruoka, Keiji; Shirakawa, Seiji
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4611
a	12.9435 ± 0.0017 Å
b	13.19 ± 0.0016 Å
c	17.35 ± 0.002 Å
α	90°
β	96.085 ± 0.002°
γ	90°
Cell volume	2945.4 ± 0.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0311
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225883.cif
186447	2016-09-10	cif/ Updating files of 7225883 Original log message: Adding full bibliography for 7225883.cif.	7225883.cif
184380	2016-07-12	cif/ Adding structures of 7225883 via cif-deposit CGI script.	7225883.cif