Crystallography Open Database

Information card for entry 8104702

Preview

Coordinates	8104702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N2 O2
Calculated formula	C18 H24 N2 O2
SMILES	CC(=O)/C=C(\NCc1ccc(cc1)CN/C(C)=C\C(=O)C)C
Title of publication	The crystal structure of (3Z,3′Z)-4,4′-((1,4-phenylenebis(methylene))bis(azanediyl))bis(pent-3-en-2-one), C18H24N2O2
Authors of publication	Xiao, Yingcong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	757 - 758
a	6.088 ± 0.01 Å
b	8.911 ± 0.014 Å
c	16.44 ± 0.03 Å
α	81.772 ± 0.017°
β	84.683 ± 0.018°
γ	76.045 ± 0.017°
Cell volume	855 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0701
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
299426 (current)	2025-04-28	cif/8: Fixing Z values and formulae	8104702.cif
273563	2022-03-09	cif/ Adding structures of 8104702 via cif-deposit CGI script.	8104702.cif