Crystallography Open Database

Information card for entry 1553621

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Coordinates	1553621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H28 F20 N6 O2
Calculated formula	C60 H28 F20 N6 O2
Title of publication	1,3-Dipolar cycloadditions with meso-tetraarylchlorins ‒ site selectivity and mixed bisadducts
Authors of publication	Almeida, José; Aguiar, António; Leite, Andreia; Silva, André M. N.; Cunha-Silva, Luís; de Castro, Baltazar; Rangel, Maria; Barone, Giampaolo; Tomé, Augusto C.; Silva, Ana M. G.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	4
Pages of publication	534
a	12.4994 ± 0.0013 Å
b	13.1859 ± 0.0014 Å
c	16.0253 ± 0.0017 Å
α	102.651 ± 0.005°
β	95.439 ± 0.006°
γ	92.29 ± 0.006°
Cell volume	2560.5 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1877
Residual factor for significantly intense reflections	0.1387
Weighted residual factors for significantly intense reflections	0.4059
Weighted residual factors for all reflections included in the refinement	0.434
Goodness-of-fit parameter for all reflections included in the refinement	1.614
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235216 (current)	2019-11-23	cif/ Adding structures of 1553621 via cif-deposit CGI script.	1553621.cif