Crystallography Open Database

Information card for entry 4002018

4002017 << 4002018 >> 4002019

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Coordinates	4002018.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2-diphenyl-5-(1-methylsufanyl)-(4´-diethylaminobenzo[h])-6-aza-1,3-dioxa-6-en-2-stannacyclononen-4-one
Formula	C28 H32 N2 O3 S Sn
Calculated formula	C28 H32 N2 O3 S Sn
SMILES	S(CC[C@@H]1[N]2[Sn](c3ccccc3)(Oc3c(ccc(N(CC)CC)c3)C=2)(OC1=O)c1ccccc1)C
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	9.9176 ± 0.0001 Å
b	13.6235 ± 0.0002 Å
c	20.3957 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2755.71 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0464
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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.	4002018.cif
118648	2014-06-30	cif/ Adding structures of 4002018 via cif-deposit CGI script.	4002018.cif