Crystallography Open Database

Information card for entry 1548248

Preview

Coordinates	1548248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 N
Calculated formula	C50 H51 N
SMILES	c1c(cc2c(c1)c1c(c3c2cc(cc3)C(C)(C)C)N2c3c1c1ccc(cc1c1c3c(cc(c1)C(C)(C)C)c1c2cccc1)C(C)(C)C)C(C)(C)C
Title of publication	Nitrogen-embedded buckybowl and its assembly with C60
Authors of publication	Hiroki Yokoi; Yuya Hiraoka; Satoru Hiroto; Daisuke Sakamaki; Shu Seki; Hiroshi Shinokubo
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	8215
a	9.9215 ± 0.0005 Å
b	11.522 ± 0.0005 Å
c	17.8122 ± 0.0009 Å
α	104.475 ± 0.001°
β	93.873 ± 0.001°
γ	108.095 ± 0.001°
Cell volume	1850.6 ± 0.16 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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