Crystallography Open Database

Information card for entry 7709402

Preview

Coordinates	7709402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Cu F6 N8 P
Calculated formula	C42 H36 Cu F6 N8 P
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	14.2146 ± 0.0002 Å
b	18.7121 ± 0.0002 Å
c	15.2367 ± 0.0003 Å
α	90°
β	113.076 ± 0.002°
γ	90°
Cell volume	3728.46 ± 0.11 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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

Version history

Revision	Date	Message	Files
272404 (current)	2022-02-02	cif/ Adding structures of 7709399, 7709400, 7709401, 7709402 via cif-deposit CGI script.	7709402.cif