Crystallography Open Database

Information card for entry 1569413

Preview

Coordinates	1569413.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Benzyl Biaryl Alcohol (absorbed in crystalline sponge)
Chemical name	(2',6'-dimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed into crystalline sponge)
Formula	C55.92 H45.25 I6 N12 O1.33 Zn3
Calculated formula	C55.923 H45.2512 I6 N12 O1.3282 Zn3
Title of publication	A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges
Authors of publication	Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.
Journal of publication	IUCrJ
Year of publication	2023
Journal volume	10
Journal issue	4
Pages of publication	497 - 508
a	35.6703 ± 0.0005 Å
b	14.9029 ± 0.0002 Å
c	30.5678 ± 0.0006 Å
α	90°
β	102.121 ± 0.0015°
γ	90°
Cell volume	15887.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0909
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation probe	x-ray
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
284770 (current)	2023-07-04	cif/ Adding structures of 1569412, 1569413, 1569414, 1569415, 1569416, 1569417, 1569418, 1569419, 1569420, 1569421, 1569422, 1569423, 1569424 via cif-deposit CGI script.	1569413.cif