Crystallography Open Database

Information card for entry 7708003

Preview

Coordinates	7708003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 Cu N2 O2
Calculated formula	C28 H38 Cu N2 O2
SMILES	[Cu]123[N](=Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@H]1CCCC[C@@H]1[NH]3Cc1ccccc1O2.[Cu]123[N](=Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H]1CCCC[C@H]1[NH]3Cc1ccccc1O2
Title of publication	Breaking the symmetry: <i>C</i><sub>1</sub>-salans with (N-H) backbones.
Authors of publication	Devonport, Jack; Spencer, John; Kostakis, George E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	35
Pages of publication	12069 - 12073
a	15.1367 ± 0.0003 Å
b	12.127 ± 0.0003 Å
c	28.2251 ± 0.0008 Å
α	90°
β	95.326 ± 0.002°
γ	90°
Cell volume	5158.7 ± 0.2 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 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	0.0986
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
269735 (current)	2021-10-06	cif/ Updating files of 7708002, 7708003, 7708004, 7708005, 7708006, 7708007, 7708008, 7708009 Original log message: Adding full bibliography for 7708002--7708009.cif.	7708003.cif
268017	2021-08-11	cif/ Adding structures of 7708002, 7708003, 7708004, 7708005, 7708006, 7708007, 7708008, 7708009 via cif-deposit CGI script.	7708003.cif