Crystallography Open Database

Information card for entry 2108829

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Structure parameters

Formula	C31 H39 N O3
Calculated formula	C31.013 H38.683 N O3.001
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	5.956 ± 0.0005 Å
b	13.3207 ± 0.0011 Å
c	31.89 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2530 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 K
Cell measurement pressure	1500000 kPa
Ambient diffracton pressure	1500000 kPa
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	0.1224
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	2108829.cif 2108829.hkl