Crystallography Open Database

Information card for entry 7226908

Preview

Coordinates	7226908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DW-X-4 [2-amino-5-(iodoethynyl)-pyrimidine]2, 1,2-bis(4-pyridyl)ethylene
Formula	C24 H18 I2 N8
Calculated formula	C24 H18 I2 N8
SMILES	c1(ncc(cn1)C#CI)N.n1ccc(cc1)/C=C/c1ccncc1.IC#Cc1cnc(nc1)N
Title of publication	Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry
Authors of publication	Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	11
a	19.625 ± 0.002 Å
b	7.5472 ± 0.0007 Å
c	8.2583 ± 0.0008 Å
α	90°
β	100.95 ± 0.004°
γ	90°
Cell volume	1200.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0305
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
191574 (current)	2017-02-04	cif/ Updating files of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 Original log message: Adding full bibliography for 7226904--7226909.cif.	7226908.cif
187577	2016-10-26	cif/ Adding structures of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 via cif-deposit CGI script.	7226908.cif