Crystallography Open Database

Information card for entry 4037451

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Coordinates	4037451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 N4 Ni
Calculated formula	C46 H30 N4 Ni
Title of publication	Fusion and Desulfurization Reactions of Thiomorpholinochlorins.
Authors of publication	Sharma, Meenakshi; Banerjee, Subhadeep; Zeller, Matthias; Brückner, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	24
Pages of publication	12350 - 12356
a	11.6977 ± 0.0005 Å
b	14.2227 ± 0.0006 Å
c	39.3907 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6553.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2389
Weighted residual factors for all reflections included in the refinement	0.2592
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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