Crystallography Open Database

Information card for entry 2238806

Preview

Coordinates	2238806.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[(1<i>H</i>-Pyrrol-2-yl)methyl]-1<i>H</i>-pyrrole
Formula	C9 H10 N2
Calculated formula	C9 H10 N2
SMILES	c1ccc(Cc2ccc[nH]2)[nH]1
Title of publication	2-[(1<i>H</i>-Pyrrol-2-yl)methyl]-1<i>H</i>-pyrrole
Authors of publication	Kim, Chong-Hyeak; Jeon, Yea-Sel; Lynch, Vincent; Sessler, Jonathan L.; Hwang, Kwang-Jin
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1697
a	6.048 ± 0.003 Å
b	7.312 ± 0.004 Å
c	9.024 ± 0.005 Å
α	90°
β	100.78 ± 0.01°
γ	90°
Cell volume	392 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238806.cif
91223	2013-12-09	cif/ Adding structures of 2238806 via cif-deposit CGI script.	2238806.cif