Crystallography Open Database

Information card for entry 1548145

Preview

Coordinates	1548145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H94 N2
Calculated formula	C160 H94 N2
SMILES	N12c3c4c5c1c1c6c7c2c(c2cc(cc(c32)c2cc(cc(c42)c2c5c(cc(c2)C(C)(C)C)c1cc(c6)C(C)(C)C)C(C)(C)C)C(C)(C)C)ccc7.N12c3c4cccc3c3cc(cc5c3c1c1c3c5cc(cc3c3c5c(c6c(c4cc(c6)C(C)(C)C)c2c15)cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c%10c6c6c1c5c9c1c4c4c3c8c(c%10c4c61)c27
Title of publication	Supramolecular assemblies of a nitrogen-embedded buckybowl dimer with C<sub>60</sub>.
Authors of publication	Yokoi, Hiroki; Hiroto, Satoru; Sakamaki, Daisuke; Seki, Shu; Shinokubo, Hiroshi
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	4
Pages of publication	819 - 824
a	17.0175 ± 0.0008 Å
b	28.9186 ± 0.0013 Å
c	22.7929 ± 0.001 Å
α	90°
β	100.484 ± 0.001°
γ	90°
Cell volume	11029.6 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.2411
Weighted residual factors for all reflections included in the refinement	0.2627
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228716 (current)	2019-11-17	cif/ Updating files of 1548144, 1548145 Original log message: Adding full bibliography for 1548144--1548145.cif.	1548145.cif
217275	2019-07-26	cif/1 Fixing Z values and formulae	1548145.cif
203435	2017-11-22	cif/ Adding structures of 1548144, 1548145 via cif-deposit CGI script.	1548145.cif