Crystallography Open Database

Information card for entry 7241769

Preview

Coordinates	7241769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H68 Cl4 N4 O7
Calculated formula	C64 H68 Cl4 N4 O7
Title of publication	Solvent-dependent alignments and halogen-related interactions in inclusion crystals of adamantane-based macrocycle with pyridazine moieties
Authors of publication	Tominaga, Masahide; Hyodo, Tadashi; Hikami, Yuya; Yamaguchi, Kentaro
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	436 - 442
a	17.1722 ± 0.0016 Å
b	11.3008 ± 0.001 Å
c	16.1727 ± 0.0015 Å
α	90°
β	117.16 ± 0.002°
γ	90°
Cell volume	2792.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261613 (current)	2021-02-05	cif/ Updating files of 7241768, 7241769, 7241770, 7241771, 7241772, 7241773 Original log message: Adding full bibliography for 7241768--7241773.cif.	7241769.cif
259742	2020-12-10	cif/ Adding structures of 7241768, 7241769, 7241770, 7241771, 7241772, 7241773 via cif-deposit CGI script.	7241769.cif