Crystallography Open Database

Information card for entry 7002898

Preview

Coordinates	7002898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Br Cl2 N5 O4 Re
Calculated formula	C44 H41 Br Cl2 N5 O4 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([n]2c3c(ccc2)c2c(c4c3[n]1ccc4)[nH]c(c1ccc(cc1)n1c3ccc(cc3c3c1ccc(c3)C(C)(C)C)C(C)(C)C)n2)Br.C(Cl)Cl.CO
Title of publication	Novel Re(i) dendrimers: synthesis, characterization and theoretical studies
Authors of publication	Si, Zhenjun; Li, Xiaona; Li, Xiyan; Xu, Guohai; Pan, Chenling; Guo, Zhiyong; Zhang, Hongjie; Zhou, Liang
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	47
Pages of publication	10592 - 10600
a	11.9617 ± 0.0007 Å
b	13.7719 ± 0.0008 Å
c	13.8699 ± 0.0008 Å
α	80.031 ± 0.001°
β	66.941 ± 0.001°
γ	84.743 ± 0.001°
Cell volume	2069.8 ± 0.2 Å³
Cell temperature	215 ± 2 K
Ambient diffraction temperature	215 ± 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	0.0769
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179732 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28.	7002898.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002898.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002898.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002898.cif