Crystallography Open Database

Information card for entry 7113677

Preview

Coordinates	7113677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 F3 N5 O7 Re S
Calculated formula	C36 H31 F3 N5 O7 Re S
SMILES	[Re]1([n]2cc(c(c3c2c2[n]1cc(c(c2cc3)C)C)C)C)([n]1cc(ccc1)C(=O)NCCc1c[nH]c2c1cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Luminescent rhenium(I) diimine indole conjugates ‒ photophysical, electrochemical and protein-binding properties
Authors of publication	Lo, Kenneth Kam-Wing; Tsang, Keith Hing-Kit; Hui, Wai-Ki; Zhu, Nianyong
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2704 - 2705
a	11.67 ± 0.002 Å
b	9.57 ± 0.002 Å
c	32.349 ± 0.007 Å
α	90°
β	97.33 ± 0.03°
γ	90°
Cell volume	3583.3 ± 1.3 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7104865
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210417 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7104865-7104866, 7113677-7113678. Marking entries 7113677-7113678 as duplicates of entries 7104865-7104866.	7113677.cif
180250	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/36.	7113677.cif
115200	2014-06-02	cif/ Adding structures of 7113677, 7113678 via cif-deposit CGI script.	7113677.cif