Crystallography Open Database

Information card for entry 4037069

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Coordinates	4037069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58
Calculated formula	C60 H58
Title of publication	Benzo- and Naphthopentalenes: Syntheses, Structures, and Properties.
Authors of publication	Kato, Shin-Ichiro; Kuwako, Satoshi; Takahashi, Nobutaka; Kijima, Tomokazu; Nakamura, Yosuke
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7700 - 7710
a	9.4783 ± 0.0009 Å
b	27.727 ± 0.002 Å
c	35.544 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9341.1 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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