Crystallography Open Database

Information card for entry 8104803

Preview

Coordinates	8104803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 N2 O S
Calculated formula	C24 H34 N2 O S
Title of publication	Crystal structure of 1‐tert‐butyl‐3‐(2,6‐diisopropyl‐4‐phenoxyphenyl)‐2-methylisothiourea, C24H34N2OS
Authors of publication	Zhao, Benbo; Fu, Kai; Xun, Miao-Miao; Yuan, Changchun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	693 - 695
a	11.0576 ± 0.0003 Å
b	11.8406 ± 0.0003 Å
c	18.0061 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2357.51 ± 0.11 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.0415
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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