Crystallography Open Database

Information card for entry 4039031

Preview

Coordinates	4039031.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sp_s_1
Chemical name	sp_s_1
Formula	C21 H18 Mo N2 O5
Calculated formula	C21 H18 Mo N2 O5
SMILES	c12ccccc1ccc1C3C(=C(C)O[Mo]4([n]21)([NH]3c1c(cccc1)O4)(=O)=O)C(=O)C
Title of publication	Synthesis, Theoretical Study and Catalytic Application of Oxidometal (Mo or V) Complexes: Unexpected Coordination Due to Ligand Rearrangement through Metal-Mediated C-C Bond Formation
Authors of publication	Sagarika Pasayat; Michael Böhme; Sarita Dhaka; Subhashree P. Dash; Sudarshana Majumder; Mannar R. Maurya; Winfried Plass; Werner Kaminsky; Rupam Dinda
Journal of publication	European Journal of Inorganic Chemistry
Year of publication	2016
Journal volume	2016
Journal issue	10
Pages of publication	1604 - 1618
a	9.1187 ± 0.0019 Å
b	9.6426 ± 0.0019 Å
c	11.841 ± 0.002 Å
α	73.432 ± 0.008°
β	84.46 ± 0.009°
γ	66.82 ± 0.009°
Cell volume	917.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0197
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
297703 (current)	2025-02-12	cif/ Adding structures of 4039030, 4039031 via cif-deposit CGI script.	4039031.cif