Crystallography Open Database

Information card for entry 7062519

Preview

Coordinates	7062519.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cyclohexa-amylose hydrate methane complex
Formula	C36.85 H67.95 O34.84
Calculated formula	C36.853 H67.959 O34.836
Title of publication	Methane capture with α-cyclodextrins
Authors of publication	Jessen, Cecilie Høgfeldt; Bendix, Jesper; Nannestad, Theis Brock; Bordallo, Heloisa N.; Pedersen, Martin Jæger; Pedersen, Christian Marcus; Bols, Mikael
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	31
Pages of publication	14624 - 14629
a	9.354 ± 0.0011 Å
b	14.3606 ± 0.0018 Å
c	37.141 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4989.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286170 (current)	2023-09-05	cif/ Updating files of 7062519 Original log message: Adding full bibliography for 7062519.cif.	7062519.cif
284643	2023-06-29	cif/ Adding structures of 7062519 via cif-deposit CGI script.	7062519.cif