Crystallography Open Database

Information card for entry 7063136

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Coordinates	7063136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Cl4 N4 O2
Calculated formula	C40 H44 Cl4 N4 O2
Title of publication	From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation in the modular synthesis of merocyanines
Authors of publication	Zou, Jie; Pan, Yi; Zhang, Di; Zhang, Jie; Chen, Weilong; Sun, Hongyan; Lau, Kai-Chung; Luo, Jingdong
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	19
Pages of publication	8578 - 8588
a	9 ± 0.0002 Å
b	10.1845 ± 0.0002 Å
c	22.4129 ± 0.0005 Å
α	102.547 ± 0.001°
β	92.908 ± 0.001°
γ	106.702 ± 0.001°
Cell volume	1906.59 ± 0.07 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2457
Weighted residual factors for all reflections included in the refinement	0.2803
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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