Crystallography Open Database

Information card for entry 7056361

Preview

Coordinates	7056361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Cu2 I2 N6 O4
Calculated formula	C50 H38 Cu2 I2 N6 O4
SMILES	[I]1[Cu]2([N]#CC)([I][Cu]12([n]1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1c3c(C2c2ccccc12)cccc3)[N]#CC)[n]1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3c(C2c2ccccc12)cccc3
Title of publication	Solvent-mediated single-crystal-to-single-crystal transformation from dimeric to tetrameric copper(I) complex based on a substituted pyridine derived from the Diels-Alder adduct
Authors of publication	razali, mohd rizal; Zhan, Shun-Ze; Tai Wei, Chan
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	15
Pages of publication	7598 - 7604
a	16.5376 ± 0.0018 Å
b	7.735 ± 0.0007 Å
c	34.802 ± 0.003 Å
α	90°
β	97.83 ± 0.003°
γ	90°
Cell volume	4410.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0595
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056361.cif
198109	2017-06-23	cif/ Adding structures of 7056359, 7056360, 7056361 via cif-deposit CGI script.	7056361.cif