Crystallography Open Database

Information card for entry 7709399

Preview

Coordinates	7709399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N4
Calculated formula	C21 H18 N4
SMILES	n1n(c(cc1C)C)c1nc(cc(n1)c1ccccc1)c1ccccc1
Title of publication	Near-infrared emitting copper(i) complexes with a pyrazolylpyrimidine ligand: exploring relaxation pathways
Authors of publication	Shekhovtsov, Nikita A.; Kokina, Tatyana E.; Vinogradova, Katerina A.; Panarin, Andrey Y.; Rakhmanova, Marianna I.; Naumov, Dmitry Y.; Pervukhina, Natalya V.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.; Czerwieniec, Rafał; Bushuev, Mark B.
Journal of publication	Dalton Transactions
Year of publication	2022
a	11.9129 ± 0.0008 Å
b	12.1468 ± 0.0008 Å
c	11.4786 ± 0.0008 Å
α	90°
β	95.224 ± 0.003°
γ	90°
Cell volume	1654.1 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0496
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
272404 (current)	2022-02-02	cif/ Adding structures of 7709399, 7709400, 7709401, 7709402 via cif-deposit CGI script.	7709399.cif