Crystallography Open Database

Information card for entry 7709400

Preview

Coordinates	7709400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H78 Cu4 I4 N18
Calculated formula	C88 H78 Cu4 I4 N18
SMILES	[I]1[Cu]2([I][Cu]12I)I.[Cu]12([n]3n(c(cc3C)C)c3[n]1c(cc(n3)c1ccccc1)c1ccccc1)[n]1n(c(cc1C)C)c1[n]2c(cc(n1)c1ccccc1)c1ccccc1.[Cu]12([n]3n(c(cc3C)C)c3[n]1c(cc(n3)c1ccccc1)c1ccccc1)[n]1n(c(cc1C)C)c1[n]2c(cc(n1)c1ccccc1)c1ccccc1.N#CC.N#CC
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	12.4392 ± 0.0004 Å
b	27.9531 ± 0.0009 Å
c	23.979 ± 0.0008 Å
α	90°
β	91.305 ± 0.001°
γ	90°
Cell volume	8335.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7709400.cif