Crystallography Open Database

Information card for entry 4131686

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Coordinates	4131686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O2
Calculated formula	C20 H16 N2 O2
SMILES	C(#Cc1cccc(c1)NC(=O)C)C#Cc1cccc(c1)NC(=O)C
Title of publication	Synthesis of N = 8 Armchair Graphene Nanoribbons from Four Distinct Polydiacetylenes.
Authors of publication	Jordan, Robert S.; Li, Yolanda L.; Lin, Cheng-Wei; McCurdy, Ryan D.; Lin, Janice B.; Brosmer, Jonathan L.; Marsh, Kristofer L.; Khan, Saeed I.; Houk, K. N.; Kaner, Richard B.; Rubin, Yves
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	44
Pages of publication	15878 - 15890
a	4.8473 ± 0.001 Å
b	5.199 ± 0.001 Å
c	15.806 ± 0.003 Å
α	92.536 ± 0.003°
β	92.576 ± 0.003°
γ	95.768 ± 0.003°
Cell volume	395.43 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
241858 (current)	2019-11-25	cif/ Adding structures of 4131686 via cif-deposit CGI script.	4131686.cif