Crystallography Open Database

Information card for entry 1555209

Preview

Coordinates	1555209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.4 H38.4 N1.2 S1.8
Calculated formula	C44.4 H38.4 N1.2 S1.8
Title of publication	Core-modified 48π and 42π decaphyrins: syntheses, properties and structures
Authors of publication	Ghosh, Arindam; Dash, Syamasrit; Srinivasan, A.; Suresh, C. H.; Peruncheralathan, S.; Chandrashekar, Tavarekere K.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3746
a	28.8585 ± 0.0006 Å
b	28.8585 ± 0.0006 Å
c	37.617 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	27130.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	180
Hermann-Mauguin space group symbol	P 62 2 2
Hall space group symbol	P 62 2 (0 0 4)
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	0.828
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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