Crystallography Open Database

Information card for entry 7219373

7219372 << 7219373 >> 7219374

Preview

Coordinates	7219373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O4
Calculated formula	C20 H22 N2 O4
SMILES	C(=O)(c1ccc(cc1)CN1CCN(Cc2ccc(C(=O)O)cc2)CC1)O
Title of publication	Structural chemistry and selective CO2uptake of a piperazine-derived porous coordination polymer
Authors of publication	Hawes, Chris S.; White, Keith F.; Abrahams, Brendan F.; Knowles, Gregory P.; Chaffee, Alan L.; Batten, Stuart R.; Turner, David R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2196
a	6.0077 ± 0.0009 Å
b	16.128 ± 0.003 Å
c	9.1598 ± 0.0017 Å
α	90°
β	104.63 ± 0.005°
γ	90°
Cell volume	858.7 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1174
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219373.cif
133176	2015-03-06	cif/ Updating files of 7219372, 7219373, 7219374 Original log message: Adding full bibliography for 7219372--7219374.cif.	7219373.cif
130087	2015-01-24	cif/ Adding structures of 7219372, 7219373, 7219374 via cif-deposit CGI script.	7219373.cif