Crystallography Open Database

Information card for entry 4510905

Preview

Coordinates	4510905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 O4
Calculated formula	C30 H16 O4
SMILES	O=C(OC)c1cc2C#CC#Cc3c(C#Cc4c(C#Cc2cc1)cccc4)ccc(c3)C(=O)OC
Title of publication	Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester Groups in Noncentrosymmetric Positions
Authors of publication	Hisaki, Ichiro; Kometani, Eriko; Shigemitsu, Hajime; Saeki, Akinori; Seki, Shu; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5488 - 5497
a	9.88125 ± 0.00018 Å
b	10.12115 ± 0.00018 Å
c	22.1855 ± 0.0004 Å
α	95.305 ± 0.0009°
β	93.75 ± 0.0009°
γ	91.771 ± 0.001°
Cell volume	2203 ± 0.07 Å³
Cell temperature	213.1 K
Ambient diffraction temperature	213 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	0.848
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Duplicate of	4501319
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256865 (current)	2020-09-30	cif/4/51/09/ Marked entry 4510905 as being related to ChemSpider entry 30661338.	4510905.cif
211133	2018-09-23	cif/4/ Updating bibliography in entries 4501316-4501321, 4510905. Marking entry 4510905 as a duplicate of entry 4501319.	4510905.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.	4510905.cif
152088	2015-07-15	cif/4 Fixing some Z values and formulae	4510905.cif
114182	2014-05-22	cif/ Adding structures of 4510905 via cif-deposit CGI script.	4510905.cif