Crystallography Open Database

Information card for entry 7036563

Preview

Coordinates	7036563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Br N4 O5 Re
Calculated formula	C13 H16 Br N4 O5 Re
SMILES	[Re]1(Br)([n]2c(NC(=[NH]1)C)ccn(c2=O)C)(C#[O])(C#[O])C#[O].O=C(C)C
Title of publication	Amidino ligands obtained from the coupling of 1-methylcytosine and nitrile: a new method to incorporate biomolecules into luminescent Re(CO)3 complexes.
Authors of publication	Gómez-Iglesias, Patricia; Martín-Alvarez, Jose Miguel; Miguel, Daniel; Villafañe, Fernando
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	40
Pages of publication	17478 - 17481
a	11.144 ± 0.0003 Å
b	15.7198 ± 0.0003 Å
c	11.5351 ± 0.0003 Å
α	90°
β	116.66 ± 0.004°
γ	90°
Cell volume	1805.9 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0358
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0464
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
161973 (current)	2015-10-09	cif/ Updating files of 7036563, 7036564 Original log message: Adding full bibliography for 7036563--7036564.cif.	7036563.cif
156720	2015-09-17	cif/ Adding structures of 7036563, 7036564 via cif-deposit CGI script.	7036563.cif