Crystallography Open Database

Information card for entry 1507391

Preview

Coordinates	1507391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N4 O2
Calculated formula	C36 H30 N4 O2
SMILES	O(Cc1ccccc1C1=c2[nH]c(=Cc3nc(=C(c4c(cccc4)COC)c4[nH]c(cc4)C=c4nc1cc4)cc3)cc2)C
Title of publication	Infinite three-dimensional polymeric metalloporphyrin network via six-coordinate Zn(II) and two axial oxygen donors.
Authors of publication	Teo, Tang-Lin; Vetrichelvan, Muthalagu; Lai, Yee-Hing
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	22
Pages of publication	4207 - 4210
a	8.3509 ± 0.0006 Å
b	15.5894 ± 0.0012 Å
c	11.0918 ± 0.0008 Å
α	90°
β	98.646 ± 0.002°
γ	90°
Cell volume	1427.58 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0838
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507391.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507391.cif
53884	2012-04-20	cif/ Adding structures of 1507391 via cif-deposit CGI script.	1507391.cif