Crystallography Open Database

Information card for entry 1572950

Preview

Coordinates	1572950.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(3,4,5-Triphenylphenyl)acetic acid acetonitrile monosolvate
Formula	C28 H23 N O2
Calculated formula	C28 H23 N O2
Title of publication	Crystal structure of an acetonitrile solvate of 2-(3,4,5-triphenylphenyl)acetic acid
Authors of publication	Seidel, Pierre; Gottwald, Franziska; Meier, Eric; Mazik, Monika
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1198 - 1201
a	10.0737 ± 0.0005 Å
b	11.1039 ± 0.0006 Å
c	11.5835 ± 0.0006 Å
α	107.025 ± 0.004°
β	114.263 ± 0.004°
γ	93.898 ± 0.004°
Cell volume	1102.82 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296779 (current)	2024-12-07	cif/ Updating files of 1572950 Original log message: Adding full bibliography for 1572950.cif.	1572950.cif
295622	2024-10-25	cif/ Adding structures of 1572950 via cif-deposit CGI script.	1572950.cif