Crystallography Open Database

Information card for entry 7063135

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Coordinates	7063135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H51 Cl N4 O2
Calculated formula	C43 H51 Cl 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
a	30.3974 ± 0.0008 Å
b	15.2528 ± 0.0004 Å
c	22.3991 ± 0.0009 Å
α	90°
β	131.851 ± 0.001°
γ	90°
Cell volume	7735.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2699
Weighted residual factors for all reflections included in the refinement	0.2964
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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