Crystallography Open Database

Information card for entry 8104586

Preview

Coordinates	8104586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cl O2 P
Calculated formula	C26 H28 Cl O2 P
SMILES	[P+](Cc1ccc(cc1)C)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].O.O
Title of publication	Crystal structure of (4-methylbenzyl)(triphenyl)phosphonium chloride dihydrate, C26H28ClO2P
Authors of publication	Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1283 - 1285
a	11.6061 ± 0.0002 Å
b	19.7791 ± 0.0004 Å
c	11.1982 ± 0.0003 Å
α	90°
β	116.278 ± 0.003°
γ	90°
Cell volume	2304.98 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0417
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273090 (current)	2022-02-22	cif/ Adding structures of 8104586 via cif-deposit CGI script.	8104586.cif