Crystallography Open Database

Information card for entry 4510472

Preview

Coordinates	4510472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 Cu N8 O8 S4
Calculated formula	C54 H52 Cu N8 O8 S4
SMILES	C(#N)C1S[Cu]2(SC=1C#N)SC(C#N)=C(S2)C#N.c1nccc(c1)c1cc[n+](cc1)CC[n+]1ccc(c2ccncc2)cc1.O1CCOCCOCCOc2c(OCCOCCOCCOc3c1cccc3)cccc2
Title of publication	Diverse Supramolecular Architectures Having Well-Defined Void Spaces Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate Coordination Complex Anions
Authors of publication	Madhu, Vedichi; Das, Samar K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2343
a	14.63 ± 0.003 Å
b	20.316 ± 0.004 Å
c	19.24 ± 0.004 Å
α	90°
β	110.17 ± 0.03°
γ	90°
Cell volume	5368 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1154
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
179651 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04.	4510472.cif
115660	2014-06-05	cif/ Updating files of 4510472, 4510473, 4510474, 4510475, 4510476 Original log message: Adding full bibliography for 4510472--4510476.cif.	4510472.cif
110776	2014-04-20	cif/ Adding structures of 4510472, 4510473, 4510474, 4510475, 4510476 via cif-deposit CGI script.	4510472.cif