Crystallography Open Database

Information card for entry 4114494

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Structure parameters

Formula	C27 H20
Calculated formula	C27 H20
SMILES	C1(c2ccccc2c2ccccc12)CC1c2ccccc2c2ccccc12
Title of publication	Synthesis, Structure, and Photophysical and Electrochemical Properties of a π-Stacked Polymer
Authors of publication	Tamaki Nakano; Tohru Yade
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15474 - 15484
a	9.9303 ± 0.0005 Å
b	8.5039 ± 0.0004 Å
c	22.03 ± 0.001 Å
α	90°
β	98.922 ± 0.002°
γ	90°
Cell volume	1837.84 ± 0.15 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	0.0684
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.0896
Goodness-of-fit parameter for all reflections	0.964
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114494.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114494.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114494.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114494.cif
67821	2012-10-05	cif/ Adding structures of 4114494 via cif-deposit CGI script.	4114494.cif