Crystallography Open Database

Information card for entry 4112247

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Coordinates	4112247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C1000 H1000 N500 O500
Calculated formula	C1252 N288 O138
Title of publication	Designed Self-Assembly of Molecular Necklaces Using Host-Stabilized Charge-Transfer Interactions
Authors of publication	Young Ho Ko; Kyungpil Kim; Jin-Koo Kang; Hyungphil Chun; Jae Wook Lee; Shigeru Sakamoto; Kentaro Yamaguchi; James C. Fettinger; Kimoon Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1932 - 1933
a	18.755 ± 0.002 Å
b	32.165 ± 0.004 Å
c	44.134 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	26624 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.2864
Residual factor for significantly intense reflections	0.2
Weighted residual factors for significantly intense reflections	0.452
Weighted residual factors for all reflections included in the refinement	0.4994
Goodness-of-fit parameter for all reflections included in the refinement	1.62
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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