Crystallography Open Database

Information card for entry 1545960

Preview

Coordinates	1545960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H24 N12 O7
Calculated formula	C39 H24 N12 O7
SMILES	O1c2nnc(Oc3ccc4c(c3)ccc(Oc3nnc(Oc5ccc6cc(Oc7nnc(Oc8cc9ccc1cc9cc8)nn7)ccc6c5)nn3)c4)nn2.O=C(C)C
Title of publication	O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with C70.
Authors of publication	Lu, Yao; Fu, Zhan-Da; Guo, Qing-Hui; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1590 - 1593
a	27.36 ± 0.006 Å
b	6.8093 ± 0.0014 Å
c	25.381 ± 0.005 Å
α	90°
β	112.41 ± 0.03°
γ	90°
Cell volume	4371.4 ± 1.8 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.1325
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.3007
Weighted residual factors for all reflections included in the refinement	0.3263
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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