Crystallography Open Database

Information card for entry 4334114

Preview

Coordinates	4334114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N5 O5 Re
Calculated formula	C21 H18 N5 O5 Re
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(CC(=O)O2)Cc1cn(Cc2ccccc2)nn1
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	7.6866 ± 0.0009 Å
b	11.9837 ± 0.0013 Å
c	12.6489 ± 0.0014 Å
α	66.64 ± 0.005°
β	86.619 ± 0.005°
γ	74.588 ± 0.005°
Cell volume	1029.8 ± 0.2 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0187
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	4334114.cif
99928	2014-02-04	cif/ Adding structures of 4334114 via cif-deposit CGI script.	4334114.cif