Crystallography Open Database

Information card for entry 4341487

Preview

Coordinates	4341487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 N4 O Pd
Calculated formula	C39 H30 N4 O Pd
SMILES	[Pd]123n4c5ccc4c4[n]1c(cc4)=C(c1ccc(cc1)C)c1oc(cc1)C(c1ccc(cc1)C)=c1[n]2c(cc1)c1n3c(cc1)C5(C)C
Title of publication	Synthesis, Structure, and Catalytic Activity of Pd(II) Complex of Calixoxasmaragdyrin.
Authors of publication	Chatterjee, Tamal; Ravikanth, Mangalampalli
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10520 - 10526
a	11.352 ± 0.004 Å
b	10.914 ± 0.004 Å
c	24.893 ± 0.009 Å
α	90°
β	90.047 ± 0.005°
γ	90°
Cell volume	3084.1 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0831
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
179517 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341487.cif
126693	2014-11-10	cif/ Adding structures of 4341487 via cif-deposit CGI script.	4341487.cif