Crystallography Open Database

Information card for entry 4038552

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Structure parameters

Formula	C25 H19 O2 P
Calculated formula	C25 H19 O2 P
SMILES	[P+](c1c(C(=O)[O-])cccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Multicomponent reaction of phosphines, benzynes and CO2: facile synthesis of stable zwitterionic phosphonium inner-salts.
Authors of publication	Xie, Pei; Yang, Shoushan; Guo, Yuyu; Cai, Zhihua; Dai, Bin; He, Lin
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.9751 ± 0.0004 Å
b	14.6491 ± 0.0005 Å
c	14.8894 ± 0.0005 Å
α	90°
β	93.64 ± 0.002°
γ	90°
Cell volume	2171.34 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0791
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038552.cif
254035	2020-07-07	cif/ Adding structures of 4038552 via cif-deposit CGI script.	4038552.cif