Crystallography Open Database

Information card for entry 4036999

Preview

Coordinates	4036999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 I2
Calculated formula	C18 H16 I2
SMILES	IC12C3([C@@H]4[C@@H]5[C@H]1[C@H]2[C@H]([C@H]34)C5)C12C3(I)[C@@H]4[C@@H]5[C@H]1[C@H]2[C@H]([C@H]34)C5.IC12C3([C@H]4[C@H]5[C@@H]1[C@@H]2[C@@H]([C@@H]34)C5)C12C3(I)[C@H]4[C@H]5[C@@H]1[C@@H]2[C@@H]([C@@H]34)C5
Title of publication	Structures and Rotational Barriers of a Diiodobinorsnoutane: Energetic Preference for Gauche Conformation.
Authors of publication	Herres, Joseph P.; Moran, Caitlin A.; Forman, Mark A.; Hall, James E.; McCauley, Jr, John P; Pivonka, Don E.; Wesolowski, Steven S.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6862 - 6866
a	25.615 ± 0.003 Å
b	9.9269 ± 0.0012 Å
c	24.134 ± 0.003 Å
α	90°
β	91.404 ± 0.002°
γ	90°
Cell volume	6134.9 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0382
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
235540 (current)	2019-11-23	cif/ Adding structures of 4036999 via cif-deposit CGI script.	4036999.cif