Crystallography Open Database

Information card for entry 4028091

Preview

Coordinates	4028091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H40 N4 O4
Calculated formula	C47 H40 N4 O4
Title of publication	Oxazolochlorins. 9.meso-Tetraphenyl-2-oxabacteriochlorins and meso-Tetraphenyl-2,12/13-dioxabacteriochlorins(1)
Authors of publication	Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2840 - 2852
a	20.5804 ± 0.0004 Å
b	9.537 ± 0.0002 Å
c	19.1964 ± 0.0004 Å
α	90°
β	91.8 ± 0.001°
γ	90°
Cell volume	3765.92 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2308
Weighted residual factors for all reflections included in the refinement	0.2549
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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