Crystallography Open Database

Information card for entry 4334116

Preview

Coordinates	4334116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 F3 N5 O8 Re S
Calculated formula	C23 H21 F3 N5 O8 Re S
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[N]1(Cc1cn(Cc3ccccc3)n[n]21)CC(=O)OC.C(S(=O)(=O)[O-])(F)(F)F
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	14.8352 ± 0.0016 Å
b	14.5582 ± 0.0016 Å
c	12.6615 ± 0.0014 Å
α	90°
β	103.232 ± 0.005°
γ	90°
Cell volume	2662 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0447
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4334116.cif
99930	2014-02-04	cif/ Adding structures of 4334116 via cif-deposit CGI script.	4334116.cif