Crystallography Open Database

Information card for entry 4318926

Preview

Coordinates	4318926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br N3 O5 Re
Calculated formula	C19 H19 Br N3 O5 Re
SMILES	[Re]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)CC(=O)OCC)(C#[O])(C#[O])C#[O].[Br-]
Title of publication	Bifunctional Single Amino Acid Chelates for Labeling of Biomolecules with the {Tc(CO)3}+ and {Re(CO)3}+ Cores. Crystal and Molecular Structures of [ReBr(CO)3(H2NCH2C5H4N)], [Re(CO)3{(C5H4NCH2)2NH}]Br, [Re(CO)3{(C5H4NCH2)2NCH2CO2H}]Br, [Re(CO)3{X(Y)NCH2CO2CH2CH3}]Br (X = Y = 2-pyridylmethyl; X = 2-pyridylmethyl, Y = 2-(1-methylimidazolyl)methyl; X = Y = 2-(1-methylimidazolyl)methyl), [ReBr(CO)3{(C5H4NCH2)NH(CH2C4H3S)}], and [Re(CO)3{(C5H4NCH2)N(CH2C4H3S)(CH2CO2)}]
Authors of publication	Sangeeta Ray Banerjee; Murali K. Levadala; Neva Lazarova; Lihui Wei; John F. Valliant; Karin A. Stephenson; John W. Babich; Kevin P. Maresca; Jon Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6417 - 6425
a	16.895 ± 0.003 Å
b	16.895 ± 0.003 Å
c	15.042 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4293.6 ± 1.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179269 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89.	4318926.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318926.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318926.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318926.cif
15654	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318926 via cif-deposit CGI script.	4318926.cif