Crystallography Open Database

Information card for entry 7243198

Preview

Coordinates	7243198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H102 Cl6 O4
Calculated formula	C88 H102 Cl6 O4
Title of publication	Selective alkane co-inclusion by methylene- and adamantane-bridged macrocycle with biphenyl units
Authors of publication	Tominaga, Masahide; Fujimaru, Kousuke; Hyodo, Tadashi; Yamaguchi, Kentaro
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	30
Pages of publication	5157 - 5163
a	15.125 ± 0.002 Å
b	11.8601 ± 0.0016 Å
c	21.373 ± 0.003 Å
α	90°
β	100.169 ± 0.003°
γ	90°
Cell volume	3773.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2208
Weighted residual factors for all reflections included in the refinement	0.2338
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
268630 (current)	2021-09-06	cif/ Updating files of 7243198, 7243199, 7243200, 7243201 Original log message: Adding full bibliography for 7243198--7243201.cif.	7243198.cif
267520	2021-07-14	cif/ Adding structures of 7243198, 7243199, 7243200, 7243201 via cif-deposit CGI script.	7243198.cif