Crystallography Open Database

Information card for entry 4341340

Preview

Coordinates	4341340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H52 N2 P2
Calculated formula	C50 H52 N2 P2
SMILES	P12P(N2c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C=CN1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	A new class of azadipnictiridines generated by an unusual rearrangement reaction.
Authors of publication	Hinz, Alexander; Schulz, Axel; Seidel, Wolfram W.; Villinger, Alexander
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11682 - 11690
a	22.6927 ± 0.0016 Å
b	8.6104 ± 0.0006 Å
c	23.2114 ± 0.0015 Å
α	90°
β	111.371 ± 0.003°
γ	90°
Cell volume	4223.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0773
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179516 (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 4/34/13.	4341340.cif
126971	2014-11-12	cif/ Updating files of 4341335, 4341336, 4341337, 4341338, 4341339, 4341340, 4341341, 4341342, 4341343, 4341344 Original log message: Adding full bibliography for 4341335--4341344.cif.	4341340.cif
125600	2014-10-21	cif/ Adding structures of 4341335, 4341336, 4341337, 4341338, 4341339, 4341340, 4341341, 4341342, 4341343, 4341344 via cif-deposit CGI script.	4341340.cif