Crystallography Open Database

Information card for entry 2108805

Preview

Structure parameters

Chemical name	1-Phenylethanaminium 4-(2,4,6-triisopropylbenzoyl)benzoate
Formula	C31 H39 N O3
Calculated formula	C31 H39 N O3
SMILES	O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)[O-].[NH3+][C@@H](C)c1ccccc1
Title of publication	Structural reasons for the formation of multicomponent products and the influence of high pressure
Authors of publication	Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	3
a	6.2484 ± 0.0003 Å
b	13.7976 ± 0.0005 Å
c	32.4874 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2800.8 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1232
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
265498 (current)	2021-05-26	cif/ hkl/ Adding structures of 2108805, 2108806, 2108807, 2108808, 2108809, 2108810, 2108811, 2108812, 2108813, 2108814, 2108815, 2108816, 2108817, 2108818, 2108819, 2108820, 2108821, 2108822, 2108823, 2108824, 2108825, 2108826, 2108827, 2108828, 2108829 via cif-deposit CGI script.	2108805.cif 2108805.hkl