Crystallography Open Database

Information card for entry 7060433

Preview

Coordinates	7060433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N4 S2
Calculated formula	C22 H26 N4 S2
SMILES	N1(c2c(N(C1=S)C(C)C)cccc2)CCN1c2c(N(C1=S)C(C)C)cccc2
Title of publication	Rare proximity enforced copper hydrogen interactions in copper(i)-chalcogenones
Authors of publication	Mannarsamy, Maruthupandi; Prabusankar, Ganesan
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	13
Pages of publication	5933 - 5938
a	12.2395 ± 0.0006 Å
b	15.3428 ± 0.0006 Å
c	13.999 ± 0.0006 Å
α	90°
β	114.344 ± 0.005°
γ	90°
Cell volume	2395.1 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.0269
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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