Crystallography Open Database

Information card for entry 4030413

Preview

Coordinates	4030413.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]2CC[C@@H]1C3.I[C@@H]1[C@H]2OC(=O)C[C@@H]3[C@H]2CC[C@H]1C3
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	6.6232 ± 0.0005 Å
b	9.2703 ± 0.0007 Å
c	16.0938 ± 0.0016 Å
α	90°
β	91.834 ± 0.008°
γ	90°
Cell volume	987.64 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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.	4030413.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.	4030413.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.	4030413.cif