Crystallography Open Database

Information card for entry 1547760

Preview

Coordinates	1547760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H29 N3 O3
Calculated formula	C43 H29 N3 O3
SMILES	c1(ccc(cc1)C1=c2ccc(=C(c3ccc(C)cc3)c3cccc4c3Oc3c4cccc3C(c3ccc(C)cc3)=c3ccc1[n]3)[nH]2)N(=O)=O
Title of publication	Hybrid Macrocycles of Subporphyrins and Triphyrins.
Authors of publication	Kumar, Ankit; Rajeswara Rao, M.; Lee, Way-Zen; Ravikanth, Mangalampalli
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5924 - 5927
a	7.925 ± 0.0004 Å
b	12.5953 ± 0.0005 Å
c	15.5199 ± 0.0006 Å
α	87.325 ± 0.001°
β	87.557 ± 0.001°
γ	87.368 ± 0.001°
Cell volume	1544.57 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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