Crystallography Open Database

Information card for entry 8105876

Preview

Coordinates	8105876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 O4 P
Calculated formula	C23 H33 O4 P
SMILES	P(=O)(OC)(OC)C(c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Title of publication	The crystal structure of dimethyl ((3,5-di-tert-butyl-4-hydroxyphenyl)(phenyl)methyl)phosphonate, C23H33O4P
Authors of publication	Liu, Zhang-Qin; You, Peng-Sheng; Tang, Min; Zhang, Liang-Dong; Liu, Sheng-Shu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	865 - 867
a	10.4629 ± 0.0003 Å
b	11.4909 ± 0.0005 Å
c	19.3341 ± 0.0009 Å
α	90°
β	98.201 ± 0.004°
γ	90°
Cell volume	2300.73 ± 0.16 Å³
Cell temperature	298.4 ± 0.3 K
Ambient diffraction temperature	298.4 ± 0.3 K
Number of distinct elements	4
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	0.0748
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
278207 (current)	2022-09-27	cif/ Adding structures of 8105876 via cif-deposit CGI script.	8105876.cif