Crystallography Open Database

Information card for entry 4025055

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Coordinates	4025055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H89 N3 O24
Calculated formula	C92 H88.97 N3 O24
Title of publication	Construction and Charge-Transfer Complexation of Adamantane-Based Macrocycles and a Cage with Aromatic Ring Moieties
Authors of publication	Masahide Tominaga; Hyuma Masu; Isao Azumaya
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8754 - 8760
a	11.1208 ± 0.0011 Å
b	27.95 ± 0.003 Å
c	29.147 ± 0.003 Å
α	90°
β	90.863 ± 0.001°
γ	90°
Cell volume	9058.6 ± 1.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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