Crystallography Open Database

Information card for entry 1555322

Preview

Coordinates	1555322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 I N
Calculated formula	C22 H20 I N
SMILES	[I-].[n+]1(cccc2c1[C@H]1c3ccccc3[C@@H]2Cc2ccccc2C1)C.[I-].[n+]1(cccc2c1[C@@H]1c3ccccc3[C@H]2Cc2ccccc2C1)C
Title of publication	A Molecular Seesaw Balance: Evaluation of Solvent and Counteranion Effects on Pyridinium-π Interactions.
Authors of publication	Yamada, Shinji; Yamamoto, Natsuo; Takamori, Eri
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4862 - 4865
a	8.35321 ± 0.00019 Å
b	18.1932 ± 0.0003 Å
c	12.3367 ± 0.0003 Å
α	90°
β	109.572 ± 0.0013°
γ	90°
Cell volume	1766.51 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0456
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238478 (current)	2019-11-24	cif/ Adding structures of 1555322 via cif-deposit CGI script.	1555322.cif