Crystallography Open Database

Information card for entry 4116531

Preview

Coordinates	4116531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 N2 O2
Calculated formula	C38 H28 N2 O2
SMILES	O=N(=O)c1ccc2C#CC#Cc3c(cc(N(CCCC)CCCC)cc3)C#CC#Cc3c(C#CC#Cc2c1)cccc3
Title of publication	Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes
Authors of publication	Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8182 - 8192
a	10.7692 ± 0.0018 Å
b	11.4492 ± 0.0029 Å
c	14.3082 ± 0.0017 Å
α	70.552 ± 0.016°
β	78.929 ± 0.012°
γ	64.781 ± 0.017°
Cell volume	1502.4 ± 0.5 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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	0.316
Residual factor for significantly intense reflections	0.147
Weighted residual factors for all reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections	1.17
Goodness-of-fit parameter for all reflections included in the refinement	1.37
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
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.	4116531.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.	4116531.cif
72650	2013-01-23	cif/ Adding structures of 4116531 via cif-deposit CGI script.	4116531.cif