Crystallography Open Database

Information card for entry 7061820

Preview

Coordinates	7061820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N4 O4
Calculated formula	C22 H20 N4 O4
Title of publication	Molecular tiltation and supramolecular interactions induced uniaxial NTE and biaxial PTE in bis-imidazole-based co-crystals
Authors of publication	Kumar, Sunil; Priyasha,; Das, Dinabandhu
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	38
Pages of publication	18465 - 18470
a	28.607 ± 0.003 Å
b	6.7015 ± 0.0008 Å
c	11.232 ± 0.0013 Å
α	90°
β	106.38 ± 0.004°
γ	90°
Cell volume	2065.9 ± 0.4 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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