Crystallography Open Database

Information card for entry 8105933

Preview

Coordinates	8105933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H19 Cl F3 N3 O7 S
Calculated formula	C26.5 H19 Cl F3 N3 O7 S
SMILES	C1/C(=C\c2cc(ccc2)N(=O)=O)C(=O)C(=C\c2cc(ccc2)N(=O)=O)\CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F.C(Cl)Cl
Title of publication	Crystal structure of (3E,5E)-3,5-bis(3-nitrobenzylidene)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidin-4-one — dichloromethane (2/1), C53H38Cl2F6N6O14S2
Authors of publication	Sun, Yue; Wang, Shu-Xia; Hou, Gui-Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1047 - 1049
a	12.1975 ± 0.0006 Å
b	13.9973 ± 0.0007 Å
c	16.3818 ± 0.001 Å
α	69.365 ± 0.005°
β	76.62 ± 0.005°
γ	77.292 ± 0.004°
Cell volume	2516.8 ± 0.3 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8105933.cif
278700	2022-10-21	cif/ Adding structures of 8105933 via cif-deposit CGI script.	8105933.cif