Crystallography Open Database

Information card for entry 4020139

4020138 << 4020139 >> 4020140

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Coordinates	4020139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H83 Cl2 N5 O2 S2
Calculated formula	C60 H83 Cl2 N5 O2 S2
Authors of publication	Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch; Dae-Wi Yoon; Seong-Jin Hong; Chang-Hee Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	1511 - 1517
a	11.5806 ± 0.0002 Å
b	22.8486 ± 0.0004 Å
c	12.1009 ± 0.0002 Å
α	90°
β	113.623 ± 0.001°
γ	90°
Cell volume	2933.59 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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