Crystallography Open Database

Information card for entry 4030174

Preview

Coordinates	4030174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 Cl2 Cu N15 O16
Calculated formula	C46 H50 Cl2 Cu N15 O16
SMILES	[Cu]123([n]4c(ccc(c4)C(=O)NCCN=N#N)c4ccc(c[n]34)C(=O)NCCN=N#N)[NH]3CC[NH]1Cc1ccc(cc1)OCC(=O)NCc1cc(ccc1)CNC(=O)COc1ccc(cc1)C[NH]2CC3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
Title of publication	[2]Rotaxane with multiple functional groups.
Authors of publication	Saha, Subrata; Santra, Saikat; Akhuli, Bidyut; Ghosh, Pradyut
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	11170 - 11178
a	11.536 ± 0.002 Å
b	13.186 ± 0.002 Å
c	18.136 ± 0.003 Å
α	96.984 ± 0.005°
β	100.355 ± 0.005°
γ	99.64 ± 0.005°
Cell volume	2642.6 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178480 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030174.cif
131379	2015-02-07	cif/ Updating files of 4030174 Original log message: Adding full bibliography for 4030174.cif.	4030174.cif
127438	2014-11-16	cif/ Adding structures of 4030174 via cif-deposit CGI script.	4030174.cif