Crystallography Open Database

Information card for entry 7159703

Preview

Coordinates	7159703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl2 I N
Calculated formula	C27 H22 Cl2 I N
SMILES	[n+]1(c(cccc1c1cccc2ccccc12)c1cccc2ccccc12)C.[I-].ClCCl
Title of publication	Restricted rotation and tunable fluorescence in atropisomeric naphthyl pyridine chromophores.
Authors of publication	Yunyaeva, Olga; Hean, Duane; Wolf, Michael O.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	48
Pages of publication	9623 - 9629
a	7.4594 ± 0.0005 Å
b	11.1518 ± 0.0007 Å
c	14.7331 ± 0.0009 Å
α	94.669 ± 0.004°
β	101.035 ± 0.004°
γ	99.434 ± 0.004°
Cell volume	1178.58 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288892 (current)	2024-01-06	cif/ Updating files of 7159703 Original log message: Adding full bibliography for 7159703.cif.	7159703.cif
287871	2023-11-30	cif/ Adding structures of 7159703 via cif-deposit CGI script.	7159703.cif