Crystallography Open Database

Information card for entry 4030412

Preview

Coordinates	4030412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 I O2
Calculated formula	C10 H13 I O2
SMILES	I[C@@H]1[C@H]2OC(=O)C[C@@H]3[C@H]2[C@H](CC1)C3.I[C@H]1[C@@H]2OC(=O)C[C@H]3[C@@H]2[C@@H](CC1)C3
Title of publication	Synthetic Studies toward Polytwistane Hydrocarbon Nanorods.
Authors of publication	Olbrich, Martin; Mayer, Peter; Trauner, Dirk
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2042 - 2055
a	10.1335 ± 0.0003 Å
b	6.3717 ± 0.0003 Å
c	31.1401 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2010.64 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178483 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030412.cif
132922	2015-03-04	cif/ Updating files of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 Original log message: Adding full bibliography for 4030407--4030418.cif.	4030412.cif
129238	2014-12-30	cif/ Adding structures of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 via cif-deposit CGI script.	4030412.cif