Crystallography Open Database

Information card for entry 4037452

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Coordinates	4037452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.794 H48.186 N4 Ni S
Calculated formula	C53.794 H48.186 N4 Ni S
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	41.282 ± 0.0005 Å
b	41.282 ± 0.0005 Å
c	14.1626 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	20902.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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