Crystallography Open Database

Information card for entry 2108538

Preview

Structure parameters

Formula	C33 H54 O Ti Zr
Calculated formula	C33 H54 O Ti Zr
SMILES	[Zr]12345678(O[Ti]9%10%11%12([c]%13([c]%12([c]%11([c]%10([c]9%13C)C)C)C)C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C
Title of publication	Non-merohedral twinning: from minerals to proteins
Authors of publication	Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine
Journal of publication	Acta Crystallographica Section D Structural Biology
Year of publication	2019
Journal volume	75
Journal issue	12
a	8.627 ± 0.002 Å
b	15.358 ± 0.002 Å
c	23.033 ± 0.003 Å
α	90°
β	94.45 ± 0.02°
γ	90°
Cell volume	3042.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
231076 (current)	2019-11-20	cif/ hkl/ Adding structures of 2108531, 2108532, 2108533, 2108534, 2108535, 2108536, 2108537, 2108538 via cif-deposit CGI script.	2108538.cif 2108538.hkl