Crystallography Open Database

Information card for entry 4002019

4002018 << 4002019 >> 4002020

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Coordinates	4002019.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2-diphenyl-5-((2-methyl)propyl)-(4´-diethylaminobenzo[h])-6-aza-1,3-dioxa-6-en-2-stannacyclononen-4-one
Formula	C29 H34 N2 O3 Sn
Calculated formula	C29 H34 N2 O3 Sn
SMILES	C(C)(C)C[C@@H]1[N]2[Sn](c3ccccc3)(Oc3c(C=2)ccc(c3)N(CC)CC)(c2ccccc2)OC1=O
Title of publication	Second-Harmonic Generation within theP212121Space Group, in a Series of Chiral (Salicylaldiminato)tin Schiff Base Complexes
Authors of publication	Rivera, José María; Reyes, Horacio; Cortés, Armando; Santillan, Rosa; Lacroix, Pascal G.; Lepetit, Christine; Nakatani, Keitaro; Farfán, Norberto
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	5
Pages of publication	1174
a	10.3454 ± 0.0001 Å
b	12.6901 ± 0.0002 Å
c	21.4191 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2811.99 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0502
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4002019.cif
118649	2014-06-30	cif/ Adding structures of 4002019 via cif-deposit CGI script.	4002019.cif