Crystallography Open Database

Information card for entry 1507831

Preview

Coordinates	1507831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H50 N4 O5
Calculated formula	C30 H50 N4 O5
SMILES	OC(=O)[O-].O=N(=O)c1cc(NCc2ccccc2)c(N)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Reusable amine-based structural motifs for green house gas (CO2) fixation.
Authors of publication	Dalapati, Sasanka; Jana, Sankar; Saha, Rajat; Alam, Md Akhtarul; Guchhait, Nikhil
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3244 - 3247
a	10.433 ± 0.005 Å
b	21.21 ± 0.005 Å
c	14.956 ± 0.005 Å
α	90 ± 0.005°
β	97.964 ± 0.005°
γ	90 ± 0.005°
Cell volume	3278 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2317
Residual factor for significantly intense reflections	0.1027
Weighted residual factors for significantly intense reflections	0.3005
Weighted residual factors for all reflections included in the refinement	0.3921
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1507831.cif
113476	2014-05-13	cif/ Updating files of 1507831, 1507832, 1507833 Original log message: Adding full bibliography for 1507831--1507833.cif.	1507831.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507831.cif
62319	2012-07-07	cif/ Adding structures of 1507831 via cif-deposit CGI script.	1507831.cif