Crystallography Open Database

Information card for entry 1507015

Preview

Structure parameters

Formula	C42 H32 N2 O6
Calculated formula	C42 H32 N2 O6
SMILES	c1c(cccn1)C#Cc1cc(c(cc1C#Cc1cc(c(cc1C#Cc1cc(c(cc1C#Cc1cccnc1)OC)OC)OC)OC)OC)OC
Title of publication	Pyridine-capped, oligomeric (o-phenyleneethynylene)s.
Authors of publication	Shotwell, Sandra; Windscheif, Paul M.; Smith, Mark D.; Bunz, Uwe H. F.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4151 - 4154
a	15.6207 ± 0.0014 Å
b	8.2864 ± 0.0007 Å
c	25.983 ± 0.002 Å
α	90°
β	97.171 ± 0.002°
γ	90°
Cell volume	3336.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0746
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507015.cif
176729	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.	1507015.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507015.cif
51612	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507015 via cif-deposit CGI script.	1507015.cif