Crystallography Open Database

Information card for entry 1516383

Preview

Coordinates	1516383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Cl2 N4
Calculated formula	C19 H18 Cl2 N4
SMILES	Clc1nc(Cl)nc(n1)c1ccc(cc1)c1ccc(N(CC)CC)cc1
Title of publication	An excellent fluorescent dye with a twistable aromatic chain and its axially chiral crystals.
Authors of publication	Ma, Yan; Hao, Rui; Shao, Guangsheng; Wang, Yuan
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	17
Pages of publication	5066 - 5072
a	7.6007 ± 0.0002 Å
b	7.3647 ± 0.0002 Å
c	16.11 ± 0.0004 Å
α	90°
β	93.9836 ± 0.001°
γ	90°
Cell volume	899.61 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0917
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

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