Crystallography Open Database

Information card for entry 7061813

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Coordinates	7061813.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	28.67 ± 0.005 Å
b	6.6867 ± 0.0011 Å
c	11.2601 ± 0.0018 Å
α	90°
β	106.366 ± 0.006°
γ	90°
Cell volume	2071.2 ± 0.6 Å³
Cell temperature	450 ± 2 K
Ambient diffraction temperature	450 ± 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	0.0637
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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