Crystallography Open Database

Information card for entry 4334115

Preview

Coordinates	4334115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N2 O5 Re
Calculated formula	C14 H11 N2 O5 Re
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(CC(=O)O2)CC#C
Title of publication	pH-Controlled Coordination Mode Rearrangements of "Clickable" Huisgen-Based Multidentate Ligands with [MI(CO)3]+ (M = Re,99mTc)
Authors of publication	Shalina C. Bottorff; Adam L. Moore; Ariana R. Wemple; Dejan-Krešimir Bučar; Leonard R. MacGillivray; Paul D. Benny
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2939 - 2950
a	33.026 ± 0.004 Å
b	6.8209 ± 0.0008 Å
c	14.1322 ± 0.0015 Å
α	90°
β	112.645 ± 0.005°
γ	90°
Cell volume	2938.1 ± 0.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
179444 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/41.	4334115.cif
99929	2014-02-04	cif/ Adding structures of 4334115 via cif-deposit CGI script.	4334115.cif