Crystallography Open Database

Information card for entry 4021431

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Coordinates	4021431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H67 Cl15 N12 O13
Calculated formula	C105 H60 Cl15 N12 O13
Title of publication	Synthesis of Oxacalixarene-Locked Bisporphyrins and Higher Oligomers
Authors of publication	Erhong Hao; Frank R. Fronczek; M. Graça H. Vicente
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	1233 - 1236
a	25.122 ± 0.003 Å
b	12.103 ± 0.002 Å
c	33.724 ± 0.005 Å
α	90°
β	102.191 ± 0.004°
γ	90°
Cell volume	10023 ± 3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
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	0.177
Residual factor for significantly intense reflections	0.135
Weighted residual factors for significantly intense reflections	0.359
Weighted residual factors for all reflections included in the refinement	0.378
Goodness-of-fit parameter for all reflections included in the refinement	2.544
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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