Crystallography Open Database

Information card for entry 4512003

4512002 << 4512003 >> 4512004

Preview

Coordinates	4512003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 Br N4 O5
Calculated formula	C29 H33 Br N4 O5
SMILES	Brc1c(ccc(c1)C1=N(=O)C(C)(C)C([N]1=O)(C)C)C#Cc1ccc(cc1OC)C1=N(=O)C(C)(C)C([N]1=O)(C)C
Title of publication	Crystal Engineering of Tolane Bridged Nitronyl Nitroxide Biradicals: Candidates for Quantum Magnets
Authors of publication	Ravat, Prince; Borozdina, Yulia; Ito, Yoshikazu; Enkelmann, Volker; Baumgarten, Martin
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5840
a	28.762 ± 0.001 Å
b	28.762 ± 0.001 Å
c	13.444 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11121.6 ± 0.7 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections	0.1872
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512003.cif
131571	2015-02-08	cif/4/51/ (saulius@kolibris) Updating bibliography in 4512001.cif, 4512002.cif and 4512003.cif.	4512003.cif
124207	2014-09-25	cif/ Adding structures of 4512001, 4512002, 4512003 via cif-deposit CGI script.	4512003.cif