Crystallography Open Database

Information card for entry 7709401

Preview

Coordinates	7709401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Cu I N8
Calculated formula	C42 H36 Cu I N8
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	16.4327 ± 0.0003 Å
b	18.1156 ± 0.0004 Å
c	14.0323 ± 0.0003 Å
α	90°
β	120.7°
γ	90°
Cell volume	3591.82 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0214
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7709401.cif