Crystallography Open Database

Information card for entry 4123248

Preview

Coordinates	4123248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O
Calculated formula	C16 H12 N2 O
SMILES	O=C1N2C(=NCc3c(C2)cccc3)c2c1cccc2
Title of publication	Tandem catalysis of amines using porous graphene oxide.
Authors of publication	Su, Chenliang; Tandiana, Rika; Balapanuru, Janardhan; Tang, Wei; Pareek, Kapil; Nai, Chang Tai; Hayashi, Tamio; Loh, Kian Ping
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	685 - 690
a	6.9378 ± 0.0007 Å
b	18.7153 ± 0.0019 Å
c	9.65 ± 0.001 Å
α	90°
β	107.286 ± 0.002°
γ	90°
Cell volume	1196.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0439
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123248.cif
130648	2015-02-04	cif/ Updating files of 4123247, 4123248 Original log message: Adding full bibliography for 4123247--4123248.cif.	4123248.cif
129827	2015-01-17	cif/ Adding structures of 4123248 via cif-deposit CGI script.	4123248.cif