Crystallography Open Database

Information card for entry 7220745

7220744 << 7220745 >> 7220746

Preview

Coordinates	7220745.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	octadehydrotribenzo[14]annulene
Formula	C34 H20 O8
Calculated formula	C34 H20 O8
SMILES	O=C(OC)c1cc2C#CC#Cc3c(C#Cc4c(C#Cc2cc1C(=O)OC)cccc4)cc(c(c3)C(=O)OC)C(=O)OC
Title of publication	Gelation or crystallization? Subtle balance of structural factors for assembly of DBA derivatives with methyl esters
Authors of publication	Hisaki, Ichiro; Kometani, Eriko; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	42
Pages of publication	8079
a	9.874 ± 0.0001 Å
b	13.6348 ± 0.0001 Å
c	19.5627 ± 0.0002 Å
α	90°
β	91.566 ± 0.0005°
γ	90°
Cell volume	2632.74 ± 0.04 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171096 (current)	2015-12-09	cif/ Updating files of 7220745, 7220746 Original log message: Adding full bibliography for 7220745--7220746.cif.	7220745.cif
139059	2015-06-11	cif/ Adding structures of 7220745, 7220746 via cif-deposit CGI script.	7220745.cif