Crystallography Open Database

Information card for entry 4504966

Preview

Coordinates	4504966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 Cd4 I4 N4 O2 S6
Calculated formula	C68 H72 Cd4 I4 N4 O2 S6
SMILES	[Cd]12(I)[S]([Cd]3(I)[S]([Cd](I)([S]1c1ccccc1)[S]([Cd](I)([S]2c1ccccc1)[S]3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.O.O
Title of publication	Self-Assembly of an Organic Chromophore with Cd−S Nanoclusters: Supramolecular Structures and Enhanced Emissions
Authors of publication	Zhang, Xuanjun; Tian, Yupeng; Jin, Feng; Wu, Jieying; Xie, Yi; Tao, Xutang; Jiang, Minhua
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	565
a	14.839 ± 0.004 Å
b	15.428 ± 0.004 Å
c	18.335 ± 0.005 Å
α	98.09 ± 0.005°
β	97.543 ± 0.005°
γ	106.76 ± 0.005°
Cell volume	3913.3 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1864
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.691
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
179584 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49.	4504966.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504966.cif
50083	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504966 via cif-deposit CGI script.	4504966.cif