Crystallography Open Database

Information card for entry 4032575

Preview

Coordinates	4032575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 N2 O4
Calculated formula	C38 H32 N2 O4
SMILES	C(=O)(c1c([nH]c(c1c1ccccc1)c1ccccc1)c1c(C(=O)OCC)c(c2ccccc2)c(c2ccccc2)[nH]1)OCC
Title of publication	Stable 5,5'-Substituted 2,2'-Bipyrroles: Building Blocks for Macrocyclic and Materials Chemistry.
Authors of publication	Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	13
Pages of publication	6904 - 6912
a	8.1568 ± 0.0001 Å
b	10.0681 ± 0.0006 Å
c	11.0261 ± 0.0004 Å
α	63.31 ± 0.03°
β	68.71 ± 0.03°
γ	66.74 ± 0.03°
Cell volume	724 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0601
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200682 (current)	2017-09-12	cif/ Updating files of 4032575, 4032576 Original log message: Adding full bibliography for 4032575--4032576.cif.	4032575.cif
197720	2017-06-10	cif/ Adding structures of 4032575 via cif-deposit CGI script.	4032575.cif