Crystallography Open Database

Information card for entry 7229891

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Structure parameters

Formula	C40 H24
Calculated formula	C40 H24
SMILES	c1ccc2ccccc2c1C#CC(=Cc1c2ccccc2cc2ccccc12)C#Cc1cccc2ccccc12
Title of publication	Photophysics and peripheral ring size dependent aggregate emission of cross-conjugated enediynes: applications to white light emission and vapor sensing.
Authors of publication	Singh, Anuja; Pati, Avik Kumar; Mishra, Ashok Kumar
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	6
Pages of publication	4167 - 4180
a	12.6331 ± 0.0013 Å
b	15.3655 ± 0.0018 Å
c	14.1392 ± 0.0015 Å
α	90°
β	95.557 ± 0.003°
γ	90°
Cell volume	2731.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229891.cif
230924	2019-11-17	cif/ Updating files of 7229891 Original log message: Adding full bibliography for 7229891.cif.	7229891.cif
204903	2018-01-06	cif/ Adding structures of 7229891 via cif-deposit CGI script.	7229891.cif