Crystallography Open Database

Information card for entry 7005522

Preview

Coordinates	7005522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H26 N8 O6 Re2
Calculated formula	C42 H26 N8 O6 Re2
SMILES	[Re]12(n3c4ccccc4[n]4[Re]([n]5c(n1c1ccccc51)c34)([n]1c3ccccc3n(c1)Cc1ccccc1Cn1c3ccccc3[n]2c1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Rigidity-modulated conformation control: a strategy for incorporating flexible building motifs into metallacycles
Authors of publication	Sathiyendiran, Malaichamy; Chang, Che-Hao; Chuang, Chuan-Hung; Luo, Tzuoo-Tsair; Wen, Yuh-Sheng; Lu, Kuang-Lieh
Journal of publication	Dalton Transactions
Year of publication	2007
Journal issue	19
Pages of publication	1872
a	18.823 ± 0.0001 Å
b	10.481 ± 0.0001 Å
c	21.433 ± 0.0002 Å
α	90°
β	114.59°
γ	90°
Cell volume	3844.91 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.035
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
179759 (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 7/00/55.	7005522.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005522.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005522.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005522.cif