Crystallography Open Database

Information card for entry 1570100

Preview

Coordinates	1570100.cif
Original IUCr paper	HTML

Structure parameters

Common name	1-Methyl-3-(2-naphthyl)cyclopentadiene
Chemical name	1-Methyl-3-(naphthalen-2-yl)cyclopentadiene
Formula	C16 H14
Calculated formula	C16 H14
SMILES	C1=C(CC=C1C)c1ccc2ccccc2c1
Title of publication	1-Methyl-3-(naphthalen-2-yl)cyclopentadiene
Authors of publication	Michailidis, Melina; Bonitatibus Jr, Peter J.
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	10
Pages of publication	x230856
a	15.1769 ± 0.0004 Å
b	5.8576 ± 0.0002 Å
c	25.2717 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2246.66 ± 0.12 Å³
Cell temperature	108 ± 3 K
Ambient diffraction temperature	108 ± 3 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570100.cif
286895	2023-10-11	cif/ Adding structures of 1570100 via cif-deposit CGI script.	1570100.cif