Crystallography Open Database

Information card for entry 4078967

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Structure parameters

Formula	C12 H16 N2 O3
Calculated formula	C12 H16 N2 O3
SMILES	c1(ccncc1)C(=O)N[C@H](C(=O)OC)C(C)C
Title of publication	Bioconjugated Rhenium(I) Complexes with Amino Acid Derivatives: Synthesis, Photophysical Properties, and Cell Imaging Studies
Authors of publication	Fernández-Moreira, Vanesa; Ortego, M. Lourdes; Williams, Catrin F.; Coogan, Michael P.; Villacampa, M. Dolores; Gimeno, M. Concepción
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5950
a	9.5328 ± 0.001 Å
b	10.7889 ± 0.0011 Å
c	11.9834 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1232.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4078967.cif
178678	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89.	4078967.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078967.cif
66455	2012-09-09	cif/ Adding structures of 4078967, 4078968 via cif-deposit CGI script.	4078967.cif