Crystallography Open Database

Information card for entry 4027729

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Structure parameters

Formula	C36 H23 Cl4 N5
Calculated formula	C36 H23 Cl4 N5
SMILES	Clc1ccc(N2c3cc(Nc4ccc(Cl)cc4)ccc3N=C3C2=CC(=Nc2ccc(Cl)cc2)C(Nc2ccc(Cl)cc2)=C3)cc1
Title of publication	Aerial Oxidation of Protonated Aromatic Amines. Isolation, X-ray Structure, and Redox and Spectral Characteristics of N- Containing Dyes
Authors of publication	Suman K Roy; Subhas Samanta; Mominul Sinan; Pradip Ghosh; Sreebrata Goswami
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10249 - 10259
a	6.982 ± 0.006 Å
b	13.943 ± 0.013 Å
c	17.51 ± 0.016 Å
α	67.1 ± 0.03°
β	86.1 ± 0.03°
γ	76.05 ± 0.02°
Cell volume	1523 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2294
Residual factor for significantly intense reflections	0.1494
Weighted residual factors for significantly intense reflections	0.4038
Weighted residual factors for all reflections included in the refinement	0.4833
Goodness-of-fit parameter for all reflections included in the refinement	1.552
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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