Crystallography Open Database

Information card for entry 7063138

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Coordinates	7063138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H45 Cl F2 N4 O2
Calculated formula	C49 H45 Cl F2 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	30.7033 ± 0.0007 Å
b	26.4439 ± 0.0006 Å
c	11.6452 ± 0.0003 Å
α	90°
β	111.377 ± 0.001°
γ	90°
Cell volume	8804.4 ± 0.4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	6
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	0.0594
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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