Crystallography Open Database

Information card for entry 1545748

Preview

Coordinates	1545748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C220 H150
Calculated formula	C220 H150
SMILES	c1c2cc3cc1c1cc4cc(c1)c1cc5c6cc(c7cc(c8cc(cc3c8)c3cc(c8cc(c9cc%10c%11cc(c%12cc%13c%14cc4cc(c%14)c4cc(c%14cc(c%15cc(c(c5)c1)cc(c%15)C(C)(C)C)cc(c%14)C(C)(C)C)cc(c4)c1cc(cc(c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)c1cc(c(c%13)c%12)cc(c1)c1cc(cc(c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)c(c%10)c9)cc2c%11)cc(c8)C(C)(C)C)cc(c3)C(C)(C)C)cc(c7)C(C)(C)C)cc(c6)C(C)(C)C.c12c3c4c5c6c7c3c3c2c2c8c9c1c1c%10c%11c%12c(c41)c5c1c4c%12c5c%11c%11c(c%12c8c8c2c2c3c3c7c7c6c1c1c4c4c5c5c%11c%12c6c8c8c%11c6c5c4c4c%11c(c3c28)c7c14)c9%10
Title of publication	Entropy-Driven Ball-in-Bowl Assembly of Fullerene and Geodesic Phenylene Bowl
Authors of publication	Ikemoto, Koki; Kobayashi, Ryo; Sato, Sota; Isobe, Hiroyuki
Journal of publication	Organic Letters
Year of publication	2017
a	15.2965 ± 0.0008 Å
b	29.0416 ± 0.0011 Å
c	42.143 ± 0.004 Å
α	90°
β	94.486 ± 0.007°
γ	90°
Cell volume	18664 ± 2 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	2
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2313
Weighted residual factors for all reflections included in the refinement	0.2666
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.9 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
195457 (current)	2017-04-15	cif/ Adding structures of 1545748 via cif-deposit CGI script.	1545748.cif