Crystallography Open Database

Information card for entry 4000705

Preview

Coordinates	4000705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3
Calculated formula	C29 H31 N3
SMILES	N(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)([C@@H](c1ccccc1)C)CC
Title of publication	Near-Infrared Solid-State Emitters Based on Isophorone: Synthesis, Crystal Structure and Spectroscopic Properties
Authors of publication	Massin, Julien; Dayoub, Wissam; Mulatier, Jean-Christophe; Aronica, Christophe; Bretonnière, Yann; Andraud, Chantal
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	3
Pages of publication	862 - 873
a	8.552 ± 0.005 Å
b	7.519 ± 0.005 Å
c	38.551 ± 0.005 Å
α	90°
β	91.896 ± 0.005°
γ	90°
Cell volume	2478 ± 2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for all reflections	0.1263
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	0.7826
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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