Crystallography Open Database

Information card for entry 1569412

Preview

Coordinates	1569412.cif
Original IUCr paper	HTML

Structure parameters

Common name	Benzyl Biaryl Alcohol-9-Methyl (absorbed in crystalline sponge)
Chemical name	(2',3',6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
Formula	C53.14 H44.05 I6 N12 O1.01 Zn3
Calculated formula	C53.1402 H44.0508 I6.0002 N12 O1.0132 Zn3.0001
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	35.5224 ± 0.0006 Å
b	14.9127 ± 0.0002 Å
c	30.922 ± 0.0005 Å
α	90°
β	102.4 ± 0.002°
γ	90°
Cell volume	15998.3 ± 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	0.0519
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1569412.cif