Crystallography Open Database

Information card for entry 4025052

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Coordinates	4025052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H106 Cl3 N3 O24
Calculated formula	C103 H106 Cl3 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	11.0982 ± 0.0007 Å
b	15.2542 ± 0.001 Å
c	29.06 ± 0.0019 Å
α	102.749 ± 0.001°
β	96.537 ± 0.001°
γ	97.012 ± 0.001°
Cell volume	4711.9 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.237
Weighted residual factors for all reflections included in the refinement	0.2641
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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